(1R,7S)-6-(3-hydroxyazetidine-1-carbonyl)-3-[(3-methoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 632154
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: C12C(C(=O)N3CC(C3)O)[C@H]3O[C@]1(CN(C2=O)Cc1cc(OC)ccc1)C=C3
• Canonical SMILES: COc1cccc(c1)CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N1CC(C1)O
• InChI: InChI=1S/C20H22N2O5/c1-26-14-4-2-3-12(7-14)8-22-11-20-6-5-15(27-20)16(17(20)19(22)25)18(24)21-9-13(23)10-21/h2-7,13,15-17,23H,8-11H2,1H3/t15-,16?,17?,20-/m0/s1
• InChIKey: IZUVGIVQXYKIQC-QVUWHDNHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-6-(3-hydroxyazetidine-1-carbonyl)-3-[(3-methoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC传统名: (1R,7S)-6-(3-hydroxyazetidine-1-carbonyl)-3-[(3-methoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (3aR*,6S*)-7-[(3-hydroxyazetidin-1-yl)carbonyl]-2-(3-methoxybenzyl)-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 14.744775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.43911955
• LogD (pH = 7.4): -0.43911952
• Log P: -0.43911952
• 摩尔折射率: 96.6364 cm^3
• 极化性: 37.415768 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.37
• LOG S: -1.89
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 4